NAV

Myxopyronin B

Identification

Generic Name
Myxopyronin B
DrugBank Accession Number
DB08226
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 417.4953
Monoisotopic: 417.215137729
Chemical Formula
C23H31NO6
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UDNA-directed RNA polymerase subunit alphaNot AvailableThermus thermophilus
UDNA-directed RNA polymerase subunit betaNot AvailableThermus thermophilus (strain HB8 / ATCC 27634 / DSM 579)
UDNA-directed RNA polymerase subunit beta'Not AvailableThermus thermophilus (strain HB8 / ATCC 27634 / DSM 579)
UDNA-directed RNA polymerase subunit omegaNot AvailableThermus thermophilus (strain HB8 / ATCC 27634 / DSM 579)
URNA polymerase sigma factorNot AvailableThermus thermophilus (strain HB8 / ATCC 27634 / DSM 579)
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as aryl ketones. These are organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbonyl compounds
Direct Parent
Aryl ketones
Alternative Parents
Pyranones and derivatives / Alpha-branched alpha,beta-unsaturated ketones / Vinylogous acids / Methylcarbamates / Heteroaromatic compounds / Enones / Acryloyl compounds / Organic carbonic acids and derivatives / Lactones / Oxacyclic compounds
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Substituents
Acryloyl-group / Alpha,beta-unsaturated ketone / Alpha-branched alpha,beta-unsaturated-ketone / Aromatic heteromonocyclic compound / Aryl ketone / Carbamic acid ester / Carbonic acid derivative / Enone / Heteroaromatic compound / Hydrocarbon derivative
show 11 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
QBIHIGNYQFSBGW-NOTXRLOZSA-N
InChI
InChI=1S/C23H31NO6/c1-5-6-10-16(2)12-13-17(3)21(26)20-19(25)15-18(30-22(20)27)11-8-7-9-14-24-23(28)29-4/h9,12-15,25H,5-8,10-11H2,1-4H3,(H,24,28)/b14-9+,16-12+,17-13+
IUPAC Name
methyl N-[(1E)-5-{3-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-2-oxo-2H-pyran-6-yl}pent-1-en-1-yl]carbamate
SMILES
CCCC\C(C)=C\C=C(/C)C(=O)C1=C(O)C=C(CCC\C=C\NC(=O)OC)OC1=O

References

General References
Not Available
PubChem Compound
54699009
PubChem Substance
99444697
ChemSpider
23252060
ChEMBL
CHEMBL184023
ZINC
ZINC000028382402
PDBe Ligand
MXP

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00245 mg/mLALOGPS
logP3.9ALOGPS
logP4.87Chemaxon
logS-5.2ALOGPS
pKa (Strongest Acidic)6.85Chemaxon
pKa (Strongest Basic)-6.4Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area101.93 Å2Chemaxon
Rotatable Bond Count12Chemaxon
Refractivity119.59 m3·mol-1Chemaxon
Polarizability47.14 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8363
Blood Brain Barrier-0.5281
Caco-2 permeable-0.5455
P-glycoprotein substrateSubstrate0.6829
P-glycoprotein inhibitor INon-inhibitor0.5746
P-glycoprotein inhibitor IIInhibitor0.5158
Renal organic cation transporterNon-inhibitor0.919
CYP450 2C9 substrateNon-substrate0.7813
CYP450 2D6 substrateNon-substrate0.8086
CYP450 3A4 substrateSubstrate0.6503
CYP450 1A2 substrateNon-inhibitor0.587
CYP450 2C9 inhibitorNon-inhibitor0.5955
CYP450 2D6 inhibitorNon-inhibitor0.8318
CYP450 2C19 inhibitorNon-inhibitor0.5076
CYP450 3A4 inhibitorInhibitor0.7288
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5472
Ames testNon AMES toxic0.6487
CarcinogenicityNon-carcinogens0.9509
BiodegradationNot ready biodegradable0.7541
Rat acute toxicity2.9016 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8173
hERG inhibition (predictor II)Non-inhibitor0.9008
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0kur-2219300000-3ac8dcb9edb1006375b1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0019000000-df15c0e936e937706852
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6s-0489000000-a9a528c7f8d9eecd3128
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00ai-9188100000-3ad3fc10eee93a2c7e08
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uml-0149000000-2dc1a90f94254c4a93ac
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0059-9032100000-fc957af2c5c72f54379b
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-211.32207
predicted
DeepCCS 1.0 (2019)
[M+H]+213.68007
predicted
DeepCCS 1.0 (2019)
[M+Na]+219.77321
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. DNA-directed RNA polymerase subunit alpha
Kind
Protein
Organism
Thermus thermophilus
Pharmacological action
Unknown
General Function
Dna-directed rna polymerase activity
Specific Function
DNA-dependent RNA polymerase catalyzes the transcription of DNA into RNA using the four ribonucleoside triphosphates as substrates.
Gene Name
rpoA
Uniprot ID
Q9Z9H6
Uniprot Name
DNA-directed RNA polymerase subunit alpha
Molecular Weight
35012.91 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Details2. DNA-directed RNA polymerase subunit beta
Kind
Protein
Organism
Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579)
Pharmacological action
Unknown
General Function
Ribonucleoside binding
Specific Function
DNA-dependent RNA polymerase catalyzes the transcription of DNA into RNA using the four ribonucleoside triphosphates as substrates.
Gene Name
rpoB
Uniprot ID
Q8RQE9
Uniprot Name
DNA-directed RNA polymerase subunit beta
Molecular Weight
125263.41 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Details3. DNA-directed RNA polymerase subunit beta'
Kind
Protein
Organism
Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579)
Pharmacological action
Unknown
General Function
Dna-directed rna polymerase activity
Specific Function
DNA-dependent RNA polymerase catalyzes the transcription of DNA into RNA using the four ribonucleoside triphosphates as substrates.
Gene Name
rpoC
Uniprot ID
Q8RQE8
Uniprot Name
DNA-directed RNA polymerase subunit beta'
Molecular Weight
170755.075 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Details4. DNA-directed RNA polymerase subunit omega
Kind
Protein
Organism
Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579)
Pharmacological action
Unknown
General Function
Dna-directed rna polymerase activity
Specific Function
Promotes RNA polymerase assembly. Latches the N- and C-terminal regions of the beta' subunit thereby facilitating its interaction with the beta and alpha subunits.
Gene Name
rpoZ
Uniprot ID
Q8RQE7
Uniprot Name
DNA-directed RNA polymerase subunit omega
Molecular Weight
11517.26 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Details5. RNA polymerase sigma factor
Kind
Protein
Organism
Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579)
Pharmacological action
Unknown
General Function
Transcription factor activity, sequence-specific dna binding
Specific Function
Sigma factors are initiation factors that promote the attachment of RNA polymerase to specific initiation sites and are then released.Sigma factors are initiation factors that promote the attachmen...
Gene Name
sigA
Uniprot ID
Q5SKW1
Uniprot Name
RNA polymerase sigma factor SigA
Molecular Weight
48523.59 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at September 15, 2010 21:29 / Updated at June 12, 2020 16:52